[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-(1,2-thiazol-5-yl)methanone

C25H18F8N2O3S2 — CID 122678861

IUPAC[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-(1,2-thiazol-5-yl)methanone
SMILESO=C(c1ccns1)N1CC2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C2(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C25H18F8N2O3S2/c26-17-4-6-18(7-5-17)40(37,38)22-13-35(21(36)20-9-10-34-39-20)12-16(22)2-1-14-11-15(3-8-19(14)22)23(27,24(28,29)30)25(31,32)33/h3-11,16H,1-2,12-13H2
InChIKeyLTOJHNPVNDICSX-UHFFFAOYSA-N
MW610.55 g/mol
LogP5.96
Rot. Bonds4

About [9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-(1,2-thiazol-5-yl)methanone

[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-(1,2-thiazol-5-yl)methanone (PubChem CID 122678861) has the molecular formula C25H18F8N2O3S2 and a molecular weight of 610.55 g/mol. Its IUPAC name is [9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-(1,2-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-(1,2-thiazol-5-yl)methanone
PubChem CID122678861
Molecular FormulaC25H18F8N2O3S2
Molecular Weight610.55 g/mol
Exact Mass610.06
IUPAC Name[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-(1,2-thiazol-5-yl)methanone
SMILESO=C(c1ccns1)N1CC2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C2(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C25H18F8N2O3S2/c26-17-4-6-18(7-5-17)40(37,38)22-13-35(21(36)20-9-10-34-39-20)12-16(22)2-1-14-11-15(3-8-19(14)22)23(27,24(28,29)30)25(31,32)33/h3-11,16H,1-2,12-13H2
InChIKeyLTOJHNPVNDICSX-UHFFFAOYSA-N
XLogP5.96
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.55
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-(1,2-thiazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-(1,2-thiazol-5-yl)methanone?
The IUPAC name of [9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-(1,2-thiazol-5-yl)methanone (CID 122678861) is [9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-(1,2-thiazol-5-yl)methanone.
What is the SMILES notation for [9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-(1,2-thiazol-5-yl)methanone?
The canonical SMILES for [9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-(1,2-thiazol-5-yl)methanone is O=C(c1ccns1)N1CC2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C2(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of [9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-(1,2-thiazol-5-yl)methanone?
The InChIKey is LTOJHNPVNDICSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F8N2O3S2/c26-17-4-6-18(7-5-17)40(37,38)22-13-35(21(36)20-9-10-34-39-20)12-16(22)2-1-14-11-15(3-8-19(14)22)23(27,24(28,29)30)25(31,32)33/h3-11,16H,1-2,12-13H2.
What are the key properties of [9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-(1,2-thiazol-5-yl)methanone?
[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-(1,2-thiazol-5-yl)methanone has a molecular weight of 610.55 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-(1,2-thiazol-5-yl)methanone is sourced from PubChem (CID 122678861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).